tert-butyl 4-[(3,5-dimethyl-2-pyridinyl)methyl-[(3-phenyl-2-pyridinyl)methyl]amino]piperidine-1-carboxylate

C30H38N4O2 — CID 67273310

IUPACtert-butyl 4-[(3,5-dimethyl-2-pyridinyl)methyl-[(3-phenyl-2-pyridinyl)methyl]amino]piperidine-1-carboxylate
SMILESCc1cnc(CN(Cc2ncccc2-c2ccccc2)C2CCN(C(=O)OC(C)(C)C)CC2)c(C)c1
InChIInChI=1S/C30H38N4O2/c1-22-18-23(2)27(32-19-22)20-34(25-13-16-33(17-14-25)29(35)36-30(3,4)5)21-28-26(12-9-15-31-28)24-10-7-6-8-11-24/h6-12,15,18-19,25H,13-14,16-17,20-21H2,1-5H3
InChIKeyWBWQSRFLXSISHS-UHFFFAOYSA-N
MW486.66 g/mol
LogP6.16
Rot. Bonds6

About tert-butyl 4-[(3,5-dimethyl-2-pyridinyl)methyl-[(3-phenyl-2-pyridinyl)methyl]amino]piperidine-1-carboxylate

tert-butyl 4-[(3,5-dimethyl-2-pyridinyl)methyl-[(3-phenyl-2-pyridinyl)methyl]amino]piperidine-1-carboxylate (PubChem CID 67273310) has the molecular formula C30H38N4O2 and a molecular weight of 486.66 g/mol. Its IUPAC name is tert-butyl 4-[(3,5-dimethyl-2-pyridinyl)methyl-[(3-phenyl-2-pyridinyl)methyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(3,5-dimethyl-2-pyridinyl)methyl-[(3-phenyl-2-pyridinyl)methyl]amino]piperidine-1-carboxylate
PubChem CID67273310
Molecular FormulaC30H38N4O2
Molecular Weight486.66 g/mol
Exact Mass486.30
IUPAC Nametert-butyl 4-[(3,5-dimethyl-2-pyridinyl)methyl-[(3-phenyl-2-pyridinyl)methyl]amino]piperidine-1-carboxylate
SMILESCc1cnc(CN(Cc2ncccc2-c2ccccc2)C2CCN(C(=O)OC(C)(C)C)CC2)c(C)c1
InChIInChI=1S/C30H38N4O2/c1-22-18-23(2)27(32-19-22)20-34(25-13-16-33(17-14-25)29(35)36-30(3,4)5)21-28-26(12-9-15-31-28)24-10-7-6-8-11-24/h6-12,15,18-19,25H,13-14,16-17,20-21H2,1-5H3
InChIKeyWBWQSRFLXSISHS-UHFFFAOYSA-N
XLogP6.16
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.66
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[(3,5-dimethyl-2-pyridinyl)methyl-[(3-phenyl-2-pyridinyl)methyl]amino]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(3,5-dimethyl-2-pyridinyl)methyl-[(3-phenyl-2-pyridinyl)methyl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(3,5-dimethyl-2-pyridinyl)methyl-[(3-phenyl-2-pyridinyl)methyl]amino]piperidine-1-carboxylate (CID 67273310) is tert-butyl 4-[(3,5-dimethyl-2-pyridinyl)methyl-[(3-phenyl-2-pyridinyl)methyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(3,5-dimethyl-2-pyridinyl)methyl-[(3-phenyl-2-pyridinyl)methyl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(3,5-dimethyl-2-pyridinyl)methyl-[(3-phenyl-2-pyridinyl)methyl]amino]piperidine-1-carboxylate is Cc1cnc(CN(Cc2ncccc2-c2ccccc2)C2CCN(C(=O)OC(C)(C)C)CC2)c(C)c1.
What is the InChIKey of tert-butyl 4-[(3,5-dimethyl-2-pyridinyl)methyl-[(3-phenyl-2-pyridinyl)methyl]amino]piperidine-1-carboxylate?
The InChIKey is WBWQSRFLXSISHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N4O2/c1-22-18-23(2)27(32-19-22)20-34(25-13-16-33(17-14-25)29(35)36-30(3,4)5)21-28-26(12-9-15-31-28)24-10-7-6-8-11-24/h6-12,15,18-19,25H,13-14,16-17,20-21H2,1-5H3.
What are the key properties of tert-butyl 4-[(3,5-dimethyl-2-pyridinyl)methyl-[(3-phenyl-2-pyridinyl)methyl]amino]piperidine-1-carboxylate?
tert-butyl 4-[(3,5-dimethyl-2-pyridinyl)methyl-[(3-phenyl-2-pyridinyl)methyl]amino]piperidine-1-carboxylate has a molecular weight of 486.66 g/mol, XLogP of 6.16, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(3,5-dimethyl-2-pyridinyl)methyl-[(3-phenyl-2-pyridinyl)methyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 67273310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).